CID 4246784

Methyl 2-hydroxy-4-oxo-4-phenyl-2-(trifluoromethyl)butanoate

Structural Information

Molecular Formula
C12H11F3O4
SMILES
COC(=O)C(CC(=O)C1=CC=CC=C1)(C(F)(F)F)O
InChI
InChI=1S/C12H11F3O4/c1-19-10(17)11(18,12(13,14)15)7-9(16)8-5-3-2-4-6-8/h2-6,18H,7H2,1H3
InChIKey
JAPSHNKZJDVTJI-UHFFFAOYSA-N
Compound name
methyl 2-hydroxy-4-oxo-4-phenyl-2-(trifluoromethyl)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.06094 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.06822 155.5
[M+Na]+ 299.05016 162.2
[M-H]- 275.05366 153.8
[M+NH4]+ 294.09476 170.6
[M+K]+ 315.02410 160.3
[M+H-H2O]+ 259.05820 147.6
[M+HCOO]- 321.05914 170.6
[M+CH3COO]- 335.07479 193.4
[M+Na-2H]- 297.03561 159.4
[M]+ 276.06039 153.0
[M]- 276.06149 153.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.